First-Principle Calculations of Iron’s Equation of State and Outer Core Density Deficit
详细信息
- 责任者：Li Kaihua (State Key Laboratory of Lithosphere Evolution ; Institute of Geology and Geophysics ; Chinese Academy of Sciences ; Beijing 100029 ; China) ; Zhang Yigang
- 刊名：Chinese Journal of Geology
- 出版年：2011
- 卷期：46(3)
- 关键词：地核 ; core ; 铁 ; iron
- 页码：p.896-904
- 图表：6 illus., 1 table, 15 refs.
- 分类号：0400
- issnNo：ISSN0563-5020
- isbnNo：CN11-1937/P
摘要
The impact of ferromagnetism and equation of state of iron at 0 K is calculated using first principles method. Compared with the experimental data, it is found that GGA is more suitable to describe equation of state of iron under high temperature and pressure. On this basis, liquid iron under the conditions of outer core is simulated by first principles molecular dynamics at the temperature from 5 000 K to 7 000 K. The calculated result of core density deficit at ICB is 8.9% at 5 000 K, while the value is 7.0% at 7 000 K. The density deficit within the outer core is calculated, it changes with pressure and the value at CMB is slightly higher than that at ICB.